benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate

C22H24F3NO3 — CID 142074215

IUPACbenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F3NO3/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3
InChIKeyUHAWLQOVPRQIDR-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.52
Rot. Bonds9

About benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate

benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 142074215) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID142074215
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namebenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F3NO3/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3
InChIKeyUHAWLQOVPRQIDR-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 142074215) is benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate is CCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is UHAWLQOVPRQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3.
What are the key properties of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate?
benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 142074215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).